1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol

C13H19ClN2O — CID 81148887

IUPAC1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol
SMILESCCNCc1ccc(N2CCC(O)C2)c(Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-2-15-8-10-3-4-13(12(14)7-10)16-6-5-11(17)9-16/h3-4,7,11,15,17H,2,5-6,8-9H2,1H3
InChIKeyPXVDAXIQOYARNC-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.02
Rot. Bonds4

About 1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol

1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol (PubChem CID 81148887) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol
PubChem CID81148887
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol
SMILESCCNCc1ccc(N2CCC(O)C2)c(Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-2-15-8-10-3-4-13(12(14)7-10)16-6-5-11(17)9-16/h3-4,7,11,15,17H,2,5-6,8-9H2,1H3
InChIKeyPXVDAXIQOYARNC-UHFFFAOYSA-N
XLogP2.02
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol
CID 81149037
1-[4-[(tert-butylamino)methyl]-2-chlorophenyl]pyrrolidin-3-ol
CID 81148819
N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 81149173
N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine
CID 81145900
1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]-4-methylpiperidin-3-ol
CID 102960937
1-[4-(ethylaminomethyl)-2-methylphenyl]-4-methylpiperidin-3-ol
CID 102960877
1-[2-(ethylaminomethyl)-4-methylphenyl]pyrrolidin-3-ol
CID 114055065
N-[[3-chloro-4-(2-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 81152195
1-[4-(ethylaminomethyl)-2-fluorophenyl]-3-methylpiperidin-4-ol
CID 114679351
N-[[3-chloro-4-(2,3-dimethylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 81148572
N-[[3-chloro-4-(2-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]ethanamine
CID 81149874
1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol
CID 106836689

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol (CID 81148887) is 1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol is CCNCc1ccc(N2CCC(O)C2)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is PXVDAXIQOYARNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-2-15-8-10-3-4-13(12(14)7-10)16-6-5-11(17)9-16/h3-4,7,11,15,17H,2,5-6,8-9H2,1H3.
What are the key properties of 1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol?
1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 254.76 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(ethylaminomethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 81148887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).